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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'chau' and Initial = 'vm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50022583
PNG
(CHEMBL3298854)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCc1ccc(O)c(O)c1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C23H26O4/c24-19-9-4-12(10-20(19)25)2-1-3-14-15-7-8-16-17(23(26)27)6-5-13-11-18(14)22(15)21(13)16/h4-10,13-18,21-22,24-25H,1-3,11H2,(H,26,27)/t13-,14-,15-,16+,17-,18+,21-,22-/m1/s1
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5.20E+3n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50022622
PNG
(CHEMBL3299033)
Show SMILES [H][C@]12C[C@@]3([H])[C@@H](O)C=C(C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CC\C=C\Cc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:14,t:7|
Show InChI InChI=1S/C25H28O4/c26-15-8-6-14(7-9-15)4-2-1-3-5-16-17-10-11-18-20(25(28)29)13-22(27)21-12-19(16)23(17)24(18)21/h1-2,6-11,13,16-19,21-24,26-27H,3-5,12H2,(H,28,29)/b2-1+/t16-,17-,18+,19+,21+,22+,23-,24+/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022568
PNG
(CHEMBL3298853)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCCCCCc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C27H34O3/c28-19-11-8-17(9-12-19)6-4-2-1-3-5-7-20-21-14-15-22-23(27(29)30)13-10-18-16-24(20)26(21)25(18)22/h8-15,18,20-26,28H,1-7,16H2,(H,29,30)/t18-,20-,21-,22+,23-,24+,25-,26-/m1/s1
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1.26E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50022568
PNG
(CHEMBL3298853)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCCCCCc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C27H34O3/c28-19-11-8-17(9-12-19)6-4-2-1-3-5-7-20-21-14-15-22-23(27(29)30)13-10-18-16-24(20)26(21)25(18)22/h8-15,18,20-26,28H,1-7,16H2,(H,29,30)/t18-,20-,21-,22+,23-,24+,25-,26-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50022567
PNG
(CHEMBL3298852)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCCCc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C25H30O3/c26-17-9-6-15(7-10-17)4-2-1-3-5-18-19-12-13-20-21(25(27)28)11-8-16-14-22(18)24(19)23(16)20/h6-13,16,18-24,26H,1-5,14H2,(H,27,28)/t16-,18-,19-,20+,21-,22+,23-,24-/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022567
PNG
(CHEMBL3298852)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCCCc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C25H30O3/c26-17-9-6-15(7-10-17)4-2-1-3-5-18-19-12-13-20-21(25(27)28)11-8-16-14-22(18)24(19)23(16)20/h6-13,16,18-24,26H,1-5,14H2,(H,27,28)/t16-,18-,19-,20+,21-,22+,23-,24-/m1/s1
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1.92E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022622
PNG
(CHEMBL3299033)
Show SMILES [H][C@]12C[C@@]3([H])[C@@H](O)C=C(C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CC\C=C\Cc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:14,t:7|
Show InChI InChI=1S/C25H28O4/c26-15-8-6-14(7-9-15)4-2-1-3-5-16-17-10-11-18-20(25(28)29)13-22(27)21-12-19(16)23(17)24(18)21/h1-2,6-11,13,16-19,21-24,26-27H,3-5,12H2,(H,28,29)/b2-1+/t16-,17-,18+,19+,21+,22+,23-,24+/m1/s1
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1.94E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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2.08E+4n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022583
PNG
(CHEMBL3298854)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCc1ccc(O)c(O)c1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C23H26O4/c24-19-9-4-12(10-20(19)25)2-1-3-14-15-7-8-16-17(23(26)27)6-5-13-11-18(14)22(15)21(13)16/h4-10,13-18,21-22,24-25H,1-3,11H2,(H,26,27)/t13-,14-,15-,16+,17-,18+,21-,22-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022655
PNG
(CHEMBL3299034)
Show SMILES [H][C@@]12C[C@]3([H])[C@@H](\C=C\C(O)=O)[C@@]4([H])C=C[C@]3([H])[C@]1([H])[C@@]4([H])[C@H]2CCCc1ccc(O)cc1 |r,c:13,TLB:1:17:3.5:13.14,21:19:3.5:13.14,6:5:17.19:13.14,THB:2:3:17.19:13.14,14:15:1.2:19.5.11|
Show InChI InChI=1S/C23H26O3/c24-14-6-4-13(5-7-14)2-1-3-16-20-12-19-15(10-11-21(25)26)17-8-9-18(19)23(20)22(16)17/h4-11,15-20,22-24H,1-3,12H2,(H,25,26)/b11-10+/t15-,16-,17+,18-,19+,20-,22-,23-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50022566
PNG
(CHEMBL3298851)
Show SMILES [H][C@]12C[C@@]3([H])C=C[C@@H](C(O)=O)[C@]4([H])C=C[C@]([H])([C@H]1CCCc1ccc(O)cc1)[C@@]2([H])[C@]34[H] |r,c:5,13|
Show InChI InChI=1S/C23H26O3/c24-15-7-4-13(5-8-15)2-1-3-16-17-10-11-18-19(23(25)26)9-6-14-12-20(16)22(17)21(14)18/h4-11,14,16-22,24H,1-3,12H2,(H,25,26)/t14-,16-,17-,18+,19-,20+,21-,22-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles (ICSN)

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay


J Nat Prod 77: 1430-7 (2014)


Article DOI: 10.1021/np500170v
BindingDB Entry DOI: 10.7270/Q2R212XF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50394654
PNG
(CHEMBL188181)
Show SMILES COc1cc(OC)cc(\C=C\c2ccccc2)c1
Show InChI InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
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n/an/a 9.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50394652
PNG
(CHEMBL2165236)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2-[#8]-[#6@@H](-[#6]-[#6](=O)-c2c1-[#8])-c1ccccc1 |r|
Show InChI InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50394653
PNG
(CHEMBL2165235)
Show SMILES [#6]-[#8]-c1cc(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(\[#6]=[#6]\c2ccccc2)c1
Show InChI InChI=1S/C21H24O2/c1-16(2)10-13-20-18(12-11-17-8-6-5-7-9-17)14-19(22-3)15-21(20)23-4/h5-12,14-15H,13H2,1-4H3/b12-11+
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n/an/a 1.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50394655
PNG
(CHEMBL2165237)
Show SMILES CC1(C)Oc2cc3oc(-c4ccccc4)c(O)c(=O)c3c(O)c2C=C1 |c:26|
Show InChI InChI=1S/C20H16O5/c1-20(2)9-8-12-13(25-20)10-14-15(16(12)21)17(22)18(23)19(24-14)11-6-4-3-5-7-11/h3-10,21,23H,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM26663
PNG
((2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phe...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50394656
PNG
(CHEMBL2165240)
Show SMILES Oc1cc(\C=C\c2ccccc2)c2ccoc2c1
Show InChI InChI=1S/C16H12O2/c17-14-10-13(15-8-9-18-16(15)11-14)7-6-12-4-2-1-3-5-12/h1-11,17H/b7-6+
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CHEMBL
PC cid
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n/an/a 4.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method


J Nat Prod 75: 2012-2015 (2012)


Article DOI: 10.1021/np300660y
BindingDB Entry DOI: 10.7270/Q2959JNP
More data for this
Ligand-Target Pair